56377336
  -OEChem-05241301362D

 60 61  0     1  0  0  0  0  0999 V2000
    6.3301   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56377336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADQrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLB07HUIAhglgDIyAcQAAAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-[2-[[2-(2-chloroanilino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]-3-piperidyl]methyl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-piperidinyl]methyl]butanamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidin-3-yl]methyl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl]piperidin-3-yl]methyl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-[2-[[2-(2-chloroanilino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]-3-piperidyl]methyl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31ClN4O3/c1-3-7-19(27)23-12-16-8-6-11-26(13-16)15-21(29)25(2)14-20(28)24-18-10-5-4-9-17(18)22/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,23,27)(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FVKGNACGLOFJJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
422.208469

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.94884

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
81.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.208469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  14  3

$$$$